ChemSpider 2D Image | Methyl 4-(4-ethyl-1-piperazinyl)-3-({[4-(2-methyl-2-propanyl)phenoxy]acetyl}amino)benzoate | C26H35N3O4

Methyl 4-(4-ethyl-1-piperazinyl)-3-({[4-(2-methyl-2-propanyl)phenoxy]acetyl}amino)benzoate

  • Molecular FormulaC26H35N3O4
  • Average mass453.574 Da
  • Monoisotopic mass453.262756 Da
  • ChemSpider ID17519419

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

4-(4-Éthyl-1-pipérazinyl)-3-({2-[4-(2-méthyl-2-propanyl)phénoxy]acétyl}amino)benzoate de méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 3-[[2-[4-(1,1-dimethylethyl)phenoxy]acetyl]amino]-4-(4-ethyl-1-piperazinyl)-, methyl ester [ACD/Index Name]
Methyl 4-(4-ethyl-1-piperazinyl)-3-({[4-(2-methyl-2-propanyl)phenoxy]acetyl}amino)benzoate [ACD/IUPAC Name]
Methyl-4-(4-ethyl-1-piperazinyl)-3-({[4-(2-methyl-2-propanyl)phenoxy]acetyl}amino)benzoat [German] [ACD/IUPAC Name]
3-[2-(4-tert-Butyl-phenoxy)-acetylamino]-4-(4-ethyl-piperazin-1-yl)-benzoic acid methyl ester
765919-79-7 [RN]
benzoic acid, 3-[[[4-(1,1-dimethylethyl)phenoxy]acetyl]amino]-4-(4-ethyl-1-piperazinyl)-, methyl ester
methyl 3-(2-(4-(tert-butyl)phenoxy)acetamido)-4-(4-ethylpiperazin-1-yl)benzoate
methyl 3-[[2-(4-tert-butylphenoxy)acetyl]amino]-4-(4-ethylpiperazin-1-yl)benzoate
METHYL 3-[2-(4-TERT-BUTYLPHENOXY)ACETAMIDO]-4-(4-ETHYLPIPERAZIN-1-YL)BENZOATE
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 638.1±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 94.2±3.0 kJ/mol
    Flash Point: 339.7±31.5 °C
    Index of Refraction: 1.570
    Molar Refractivity: 130.0±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 4.91
    ACD/LogD (pH 5.5): 2.34
    ACD/BCF (pH 5.5): 11.64
    ACD/KOC (pH 5.5): 54.06
    ACD/LogD (pH 7.4): 3.97
    ACD/BCF (pH 7.4): 500.71
    ACD/KOC (pH 7.4): 2326.10
    Polar Surface Area: 71 Å2
    Polarizability: 51.5±0.5 10-24cm3
    Surface Tension: 45.9±3.0 dyne/cm
    Molar Volume: 396.4±3.0 cm3

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  5.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  591.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  255.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.75E-013  (Modified Grain method)
    Subcooled liquid VP: 1.22E-010 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.04909
       log Kow used: 5.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.55614 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.93E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.559E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.22  (KowWin est)
  Log Kaw used:  -15.103  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.323
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4534
   Biowin2 (Non-Linear Model)     :   0.3584
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5030  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9754  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1636
   Biowin6 (MITI Non-Linear Model):   0.0115
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.3598
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.63E-008 Pa (1.22E-010 mm Hg)
  Log Koa (Koawin est  ): 20.323
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  184 
       Octanol/air (Koa) model:  5.16E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 173.0106 E-12 cm3/molecule-sec
      Half-Life =     0.062 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.742 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.506E+004
      Log Koc:  4.813 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.507E-003  L/mol-sec
  Kb Half-Life at pH 8:       2.582  years  
  Kb Half-Life at pH 7:      25.816  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.321 (BCF = 2094)
       log Kow used: 5.22 (estimated)

 Volatilization from Water:
    Henry LC:  1.93E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.461E+013  hours   (2.692E+012 days)
    Half-Life from Model Lake : 7.048E+014  hours   (2.937E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              83.55  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    82.84  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.29e-007       1.48         1000       
   Water     2.51            4.32e+003    1000       
   Soil      77.9            8.64e+003    1000       
   Sediment  19.6            3.89e+004    0          
     Persistence Time: 1.01e+004 hr

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